4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline

C14H17ClFN3O2 — CID 66079518

IUPAC4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCC1CCN(C2CC2)C1
InChIInChI=1S/C14H17ClFN3O2/c15-11-5-14(19(20)21)13(6-12(11)16)17-7-9-3-4-18(8-9)10-1-2-10/h5-6,9-10,17H,1-4,7-8H2
InChIKeyTURZOMMBXAZEEF-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.28
Rot. Bonds5

About 4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline

4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline (PubChem CID 66079518) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is 4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline
PubChem CID66079518
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC Name4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1NCC1CCN(C2CC2)C1
InChIInChI=1S/C14H17ClFN3O2/c15-11-5-14(19(20)21)13(6-12(11)16)17-7-9-3-4-18(8-9)10-1-2-10/h5-6,9-10,17H,1-4,7-8H2
InChIKeyTURZOMMBXAZEEF-UHFFFAOYSA-N
XLogP3.28
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-5-fluoro-2-nitroaniline
CID 66078941
4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline
CID 107413976
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-4-amine
CID 54926983
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
5-bromo-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-nitropyridin-2-amine
CID 61227289
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine
CID 66077000
4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline
CID 66079352
4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
CID 66079309
5-chloro-N-[(1-methylpiperidin-3-yl)methyl]-2-nitroaniline
CID 62656010
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-3-ylethyl)aniline
CID 66079566
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline?
The IUPAC name of 4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline (CID 66079518) is 4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline?
The canonical SMILES for 4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline is O=[N+]([O-])c1cc(Cl)c(F)cc1NCC1CCN(C2CC2)C1.
What is the InChIKey of 4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline?
The InChIKey is TURZOMMBXAZEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c15-11-5-14(19(20)21)13(6-12(11)16)17-7-9-3-4-18(8-9)10-1-2-10/h5-6,9-10,17H,1-4,7-8H2.
What are the key properties of 4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline?
4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline has a molecular weight of 313.76 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-5-fluoro-2-nitroaniline is sourced from PubChem (CID 66079518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).